[7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C26H29F3N6O4 — CID 154648554

About [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 154648554) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• PubChem CID: 154648554
• Molecular Formula: C26H29F3N6O4
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.22
• IUPAC Name: [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• SMILES: CNc1cc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c3c2OCO3)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C26H29F3N6O4/c1-30-19-12-20(33-24-21(19)17(13-31-24)26(27,28)29)32-18-3-2-16(22-23(18)39-14-38-22)25(36)35-6-4-15(5-7-35)34-8-10-37-11-9-34/h2-3,12-13,15H,4-11,14H2,1H3,(H3,30,31,32,33)
• InChIKey: WHSSMZXGZDELRN-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 103.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The IUPAC name of [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 154648554) is [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The canonical SMILES for [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is CNc1cc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c3c2OCO3)nc2[nH]cc(C(F)(F)F)c12.

What is the InChIKey of [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The InChIKey is WHSSMZXGZDELRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-30-19-12-20(33-24-21(19)17(13-31-24)26(27,28)29)32-18-3-2-16(22-23(18)39-14-38-22)25(36)35-6-4-15(5-7-35)34-8-10-37-11-9-34/h2-3,12-13,15H,4-11,14H2,1H3,(H3,30,31,32,33).

What are the key properties of [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

[7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 546.55 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 154648554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).